2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol

C22H20ClFN4O2S — CID 44532497

IUPAC2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol
SMILESCOCCNCc1ncsc1-c1ccc2c(Nc3cc(O)c(Cl)cc3F)ccnc2c1
InChIInChI=1S/C22H20ClFN4O2S/c1-30-7-6-25-11-20-22(31-12-27-20)13-2-3-14-17(4-5-26-18(14)8-13)28-19-10-21(29)15(23)9-16(19)24/h2-5,8-10,12,25,29H,6-7,11H2,1H3,(H,26,28)
InChIKeyBERTZRPYUGIHBU-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.34
Rot. Bonds8

About 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol (PubChem CID 44532497) has the molecular formula C22H20ClFN4O2S and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol
PubChem CID44532497
Molecular FormulaC22H20ClFN4O2S
Molecular Weight458.95 g/mol
Exact Mass458.10
IUPAC Name2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol
SMILESCOCCNCc1ncsc1-c1ccc2c(Nc3cc(O)c(Cl)cc3F)ccnc2c1
InChIInChI=1S/C22H20ClFN4O2S/c1-30-7-6-25-11-20-22(31-12-27-20)13-2-3-14-17(4-5-26-18(14)8-13)28-19-10-21(29)15(23)9-16(19)24/h2-5,8-10,12,25,29H,6-7,11H2,1H3,(H,26,28)
InChIKeyBERTZRPYUGIHBU-UHFFFAOYSA-N
XLogP5.34
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol (CID 44532497) is 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol is COCCNCc1ncsc1-c1ccc2c(Nc3cc(O)c(Cl)cc3F)ccnc2c1.
What is the InChIKey of 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol?
The InChIKey is BERTZRPYUGIHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2S/c1-30-7-6-25-11-20-22(31-12-27-20)13-2-3-14-17(4-5-26-18(14)8-13)28-19-10-21(29)15(23)9-16(19)24/h2-5,8-10,12,25,29H,6-7,11H2,1H3,(H,26,28).
What are the key properties of 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol has a molecular weight of 458.95 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[7-[4-[(2-methoxyethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 44532497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).